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Encouraging and Facilitating Laboratory Scientists to Curate at Source., and . IJDC, 12 (2): 1-25 (2017)A Computer-Aided Drug Discovery System for Chemistry Teaching., , , , , and . Journal of Chemical Information and Modeling, 46 (3): 960-970 (2006)ChemTrove: Enabling a Generic ELN To Support Chemistry through the Use of Transferable Plug-ins and Online Data Sources., , , , , , and . Journal of Chemical Information and Modeling, 55 (3): 501-509 (2015)Prediction of Properties from Simulations: A Re-examination with Modern Statistical Methods., , , and . Journal of Chemical Information and Modeling, 45 (6): 1791-1803 (2005)First steps towards semantic descriptions of electronic laboratory notebook records., , , , and . J. Cheminformatics, (2013)The smartLab: Experimental and environmental control and monitoring of the chemistry laboratory., and . CTS, page 85-90. IEEE Computer Society, (2009)Position Paper: Publication at Source: Scientific Communication from a Publication Web to a Data Grid., , and . EuroWeb, BCS, (2002)Position Paper: Grid/Web Enhancements to the National Crystallographic Service: Experiences with an Interactive e-science Demonstrator., , , , , , , , and . EuroWeb, BCS, (2002)A new topological descriptor for water network structure., , and . J. Cheminformatics, 11 (1): 48:1-48:11 (2019)Improved understanding of aqueous solubility modeling through topological data analysis., , , , , and . J. Cheminformatics, 10 (1): 54:1-54:14 (2018)